5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C16H17N3O4S — CID 66580610

IUPAC5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C16H17N3O4S/c20-16(21)14-12-9-24(22,23)13-4-2-1-3-11(13)15(12)19(18-14)10-5-7-17-8-6-10/h1-4,10,17H,5-9H2,(H,20,21)
InChIKeyOXHQIOLHWHBGMI-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.46
Rot. Bonds2

About 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66580610) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66580610
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C16H17N3O4S/c20-16(21)14-12-9-24(22,23)13-4-2-1-3-11(13)15(12)19(18-14)10-5-7-17-8-6-10/h1-4,10,17H,5-9H2,(H,20,21)
InChIKeyOXHQIOLHWHBGMI-UHFFFAOYSA-N
XLogP1.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66580610) is 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(C2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is OXHQIOLHWHBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-16(21)14-12-9-24(22,23)13-4-2-1-3-11(13)15(12)19(18-14)10-5-7-17-8-6-10/h1-4,10,17H,5-9H2,(H,20,21).
What are the key properties of 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66580610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).